8B95
Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-01 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.643, 86.066, 121.009 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.830 - 1.720 |
R-factor | 0.1983 |
Rwork | 0.196 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal |
RMSD bond length | 0.010 |
RMSD bond angle | 1.631 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.640 | 1.830 |
High resolution limit [Å] | 1.720 | 1.720 |
Rmeas | 0.075 | 2.522 |
Number of reflections | 67764 | 10808 |
<I/σ(I)> | 18.4 | 1.1 |
Completeness [%] | 99.8 | 99.6 |
Redundancy | 13.4 | 13.6 |
CC(1/2) | 0.999 | 0.440 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350 20%, BT Prop 0.1 M (pH 7.5), NaAc 0.2 M |